# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5932b895-78fc-40d7-8dff-81c2aead1614/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Zn2PHO5 / Pnnm (58) / materials id 24004](https://mdr.nims.go.jp/datasets/eb352d58-f5b3-46f4-8180-8e56af45ab45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell H O P Zn   1.0     8.0696528900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2870527200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9809438400000001 H O P Zn   4  20   4   8Direct   0.2267160800000000  0.5759687400000000  0.0000000000000000   0.7732839200000000  0.4240312600000000  0.0000000000000000   0.7267160800000000  0.9240312600000000  0.5000000000000000   0.2732839200000000  0.0759687400000000  0.5000000000000000   0.1158044100000000  0.6244189900000000  0.0000000000000000   0.8841955900000000  0.3755810100000000  0.0000000000000000   0.6158044100000000  0.8755810100000000  0.5000000000000000   0.3841955900000000  0.1244189900000000  0.5000000000000000   0.7327396600000000  0.1493495900000000  0.7092417400000000   0.2672603400000000  0.8506504100000000  0.7092417400000000   0.2327396600000000  0.3506504100000000  0.7907582600000000   0.7672603400000000  0.6493495899999999  0.7907582600000000   0.1127445000000000  0.1093917800000000  0.0000000000000000   0.8872555000000000  0.8906082200000001  0.0000000000000000   0.6127445000000000  0.3906082200000000  0.5000000000000000   0.3872555000000000  0.6093917799999999  0.5000000000000000   0.4191943300000000  0.1492562500000000  0.0000000000000000   0.5808056699999999  0.8507437500000000  0.0000000000000000   0.9191943300000001  0.3507437500000000  0.5000000000000000   0.0808056700000000  0.6492562500000000  0.5000000000000000   0.2327396600000000  0.3506504100000000  0.2092417400000000   0.7672603400000000  0.6493495899999999  0.2092417400000000   0.7327396600000000  0.1493495900000000  0.2907582600000000   0.2672603400000000  0.8506504100000000  0.2907582600000000   0.2496567400000000  0.7410955000000000  0.5000000000000000   0.7503432600000000  0.2589045000000000  0.5000000000000000   0.7496567400000000  0.7589045000000000  0.0000000000000000   0.2503432600000000  0.2410955000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7528514900000001   0.5000000000000000  0.0000000000000000  0.7471485099999999   0.0000000000000000  0.5000000000000000  0.2471485100000000   0.5000000000000000  0.0000000000000000  0.2528514900000000   0.1371139800000000  0.8636303900000000  0.0000000000000000   0.8628860200000000  0.1363696100000000  0.0000000000000000   0.6371139800000001  0.6363696100000000  0.5000000000000000   0.3628860200000000  0.3636303900000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000